LAMMPS (24 Dec 2020)
  using 1 OpenMP thread(s) per MPI task
# Simple regression tests for Tersoff potentials

# NOTE: These are not intended to represent real materials

units           metal

atom_style      atomic
atom_modify     map array
boundary        p p p
atom_modify     sort 0 0.0

# temperature

variable t equal 1800.0

# cubic diamond unit cell

variable a equal 5.431
lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
lattice         custom 5.431                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000

region          myreg block     0 4                                 0 4                                 0 4

create_box      8 myreg
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  1 by 1 by 1 MPI processor grid
create_atoms    1 region myreg                 basis 1 1                  basis 2 2                  basis 3 3                  basis 4 4                  basis 5 5                  basis 6 6                  basis 7 7                  basis 8 8
Created 512 atoms
  create_atoms CPU = 0.001 seconds

mass            *       28.06

velocity        all create $t 5287287 loop geom
velocity        all create 1800 5287287 loop geom

# Equilibrate using Tersoff model for silicon

pair_style      tersoff
pair_coeff      * * Si.tersoff Si Si Si Si Si Si Si Si
Reading tersoff potential file Si.tersoff with DATE: 2007-10-25

thermo_style    custom step temp epair etotal econserve press
thermo          10
fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.2
  ghost atom cutoff = 4.2
  binsize = 2.1, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.985 | 2.985 | 2.985 Mbytes
Step Temp E_pair TotEng Econserve Press 
       0         1800    -2370.771   -2251.8775   -2251.8775    12511.419 
      10    1144.7447   -2327.3227   -2251.7101   -2251.7759    21852.599 
      20    770.19243   -2302.1547    -2251.282   -2251.7633    22286.587 
      30    1059.4324   -2320.1988   -2250.2213   -2251.8159     6242.222 
      40     1000.972   -2314.6531   -2248.5369    -2251.796   -3069.9273 
      50    803.91758   -2300.1702   -2247.0699   -2251.7834   -7154.1383 
      60    761.38639   -2296.1731    -2245.882   -2251.7928   -14520.921 
      70    750.57677   -2294.3086   -2244.7316   -2251.7965   -21400.198 
      80    676.66672   -2288.2634   -2243.5683   -2251.7899   -23480.201 
      90    640.24103   -2284.6678   -2242.3786   -2251.7848   -20659.983 
     100    742.67188   -2290.0616   -2241.0067   -2251.7855   -16211.799 
Loop time of 0.447105 on 1 procs for 100 steps with 512 atoms

Performance: 19.324 ns/day, 1.242 hours/ns, 223.661 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.4373     | 0.4373     | 0.4373     |   0.0 | 97.81
Neigh   | 0.0021279  | 0.0021279  | 0.0021279  |   0.0 |  0.48
Comm    | 0.0021732  | 0.0021732  | 0.0021732  |   0.0 |  0.49
Output  | 0.00020552 | 0.00020552 | 0.00020552 |   0.0 |  0.05
Modify  | 0.0047524  | 0.0047524  | 0.0047524  |   0.0 |  1.06
Other   |            | 0.0005488  |            |       |  0.12

Nlocal:        512.000 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        857.000 ave         857 max         857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      8404.00 ave        8404 max        8404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8404
Ave neighs/atom = 16.414062
Neighbor list builds = 2
Dangerous builds = 0

write_restart   restart.equil
System init for write_restart ...

# Test Tersoff/Mod model for Si

clear
  using 1 OpenMP thread(s) per MPI task
read_restart    restart.equil
Reading restart file ...
  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
  restoring atom style atomic from restart
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  1 by 1 by 1 MPI processor grid
  pair style tersoff stores no restart info
  512 atoms
  read_restart CPU = 0.001 seconds

pair_style      tersoff/mod
pair_coeff      * * Si.tersoff.mod Si Si Si Si Si Si Si Si
Reading tersoff/mod potential file Si.tersoff.mod with DATE: 2013-07-26

thermo_style    custom step temp epair etotal econserve press
thermo          10
fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
  fix style: nvt, fix ID: 1
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.3
  ghost atom cutoff = 4.3
  binsize = 2.15, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff/mod, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.979 | 2.979 | 2.979 Mbytes
Step Temp E_pair TotEng Econserve Press 
     100    742.67188   -2210.6446   -2161.5897   -2172.3685   -6444.2163 
     110    1135.5853   -2234.6974   -2159.6898   -2172.3908    113.80404 
     120    1462.8415   -2253.8186   -2157.1951   -2172.3853    10922.229 
     130    1755.9617   -2270.5152   -2154.5306   -2172.3964    18780.707 
     140    1895.1939   -2277.1484   -2151.9672   -2172.3965    22357.106 
     150    1869.5375   -2273.2734   -2149.7868   -2172.3851    22616.492 
     160    1824.0448   -2268.4342   -2147.9525    -2172.393    19254.299 
     170    1637.9038   -2254.5219   -2146.3352   -2172.3815    15904.928 
     180    1451.9871   -2240.7199   -2144.8134   -2172.3771    12064.754 
     190    1362.8248   -2233.1942    -2143.177   -2172.3789     7970.534 
     200    1341.1467   -2229.8951   -2141.3097   -2172.3717    6244.8542 
Loop time of 0.428851 on 1 procs for 100 steps with 512 atoms

Performance: 20.147 ns/day, 1.191 hours/ns, 233.181 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.41656    | 0.41656    | 0.41656    |   0.0 | 97.13
Neigh   | 0.0043387  | 0.0043387  | 0.0043387  |   0.0 |  1.01
Comm    | 0.0025339  | 0.0025339  | 0.0025339  |   0.0 |  0.59
Output  | 0.00019503 | 0.00019503 | 0.00019503 |   0.0 |  0.05
Modify  | 0.0047224  | 0.0047224  | 0.0047224  |   0.0 |  1.10
Other   |            | 0.0004995  |            |       |  0.12

Nlocal:        512.000 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        960.000 ave         960 max         960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      9244.00 ave        9244 max        9244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9244
Ave neighs/atom = 18.054688
Neighbor list builds = 4
Dangerous builds = 0

# Test Tersoff/Mod/C model for Si

clear
  using 1 OpenMP thread(s) per MPI task
read_restart    restart.equil
Reading restart file ...
  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
  restoring atom style atomic from restart
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  1 by 1 by 1 MPI processor grid
  pair style tersoff stores no restart info
  512 atoms
  read_restart CPU = 0.001 seconds
newton on on
pair_style      tersoff/mod/c
pair_coeff      * * Si.tersoff.modc Si Si Si Si Si Si Si Si
Reading tersoff/mod/c potential file Si.tersoff.modc with DATE: 2016-11-09

thermo_style    custom step temp epair etotal econserve press
thermo          10
fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
  fix style: nvt, fix ID: 1
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.205694
  ghost atom cutoff = 4.205694
  binsize = 2.102847, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff/mod/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.976 | 2.976 | 2.976 Mbytes
Step Temp E_pair TotEng Econserve Press 
     100    742.67188   -2221.9308   -2172.8759   -2183.6547   -11721.269 
     110     1106.895   -2244.1196    -2171.007   -2183.6843   -2359.7819 
     120    1327.6674   -2256.3155   -2168.6205   -2183.6767    7904.6604 
     130    1487.0219   -2264.3656   -2166.1449   -2183.6707    14660.783 
     140    1709.1746   -2276.4761   -2163.5818   -2183.6886    19298.791 
     150    1710.6528   -2274.1129   -2161.1209   -2183.6764    22026.559 
     160    1651.0659   -2267.9877   -2158.9316   -2183.6699    20916.722 
     170    1632.7705   -2264.7081   -2156.8605   -2183.6777    17339.031 
     180     1477.693   -2252.4683   -2154.8638   -2183.6706    12563.594 
     190    1310.8768   -2239.5419   -2152.9559   -2183.6581    9591.0484 
     200    1356.7172   -2240.5315   -2150.9177    -2183.668    5584.6734 
Loop time of 0.444872 on 1 procs for 100 steps with 512 atoms

Performance: 19.421 ns/day, 1.236 hours/ns, 224.784 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.43275    | 0.43275    | 0.43275    |   0.0 | 97.28
Neigh   | 0.0042851  | 0.0042851  | 0.0042851  |   0.0 |  0.96
Comm    | 0.0024009  | 0.0024009  | 0.0024009  |   0.0 |  0.54
Output  | 0.00019312 | 0.00019312 | 0.00019312 |   0.0 |  0.04
Modify  | 0.0047414  | 0.0047414  | 0.0047414  |   0.0 |  1.07
Other   |            | 0.0004966  |            |       |  0.11

Nlocal:        512.000 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        903.000 ave         903 max         903 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      8414.00 ave        8414 max        8414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8414
Ave neighs/atom = 16.433594
Neighbor list builds = 4
Dangerous builds = 0

# Test Tersoff model for B/N/C

clear
  using 1 OpenMP thread(s) per MPI task
read_restart    restart.equil
Reading restart file ...
  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
  restoring atom style atomic from restart
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  1 by 1 by 1 MPI processor grid
  pair style tersoff stores no restart info
  512 atoms
  read_restart CPU = 0.001 seconds

variable        fac equal 0.6
change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
Changing box ...
  orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
  orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
  orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)

pair_style      tersoff
pair_coeff      * * BNC.tersoff N N N C B B C B
Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21

thermo_style    custom step temp epair etotal econserve press
thermo          10
fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
  fix style: nvt, fix ID: 1
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.1
  ghost atom cutoff = 3.1
  binsize = 1.55, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.985 | 2.985 | 2.985 Mbytes
Step Temp E_pair TotEng Econserve Press 
     100    742.67188   -2973.8527   -2924.7978   -2935.5766    3438975.9 
     110    4061.1085   -3183.2489   -2915.0049   -2930.1208    2211712.7 
     120    4120.3231   -3187.0108   -2914.8555   -2928.3047    2166764.3 
     130    3602.7602   -3158.5939   -2920.6246   -2926.6167    2244475.7 
     140    3222.7773   -3141.7275   -2928.8568   -2925.5369      2161607 
     150    3487.4703   -3163.7495   -2933.3954   -2921.2462    2222150.2 
     160    3436.3009   -3169.4234    -2942.449   -2920.8775    2144368.7 
     170    3308.1796   -3170.3773   -2951.8656   -2920.8967    2223612.9 
     180    3304.3776   -3178.7805     -2960.52    -2920.102    2072546.6 
     190    3217.3561   -3180.7963   -2968.2837   -2918.4548    2118776.2 
     200    3041.6832   -3176.1794   -2975.2703   -2916.5787    2130124.6 
Loop time of 0.55964 on 1 procs for 100 steps with 512 atoms

Performance: 15.438 ns/day, 1.555 hours/ns, 178.686 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.54187    | 0.54187    | 0.54187    |   0.0 | 96.83
Neigh   | 0.0087171  | 0.0087171  | 0.0087171  |   0.0 |  1.56
Comm    | 0.0036685  | 0.0036685  | 0.0036685  |   0.0 |  0.66
Output  | 0.00019526 | 0.00019526 | 0.00019526 |   0.0 |  0.03
Modify  | 0.0047348  | 0.0047348  | 0.0047348  |   0.0 |  0.85
Other   |            | 0.0004504  |            |       |  0.08

Nlocal:        512.000 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1051.00 ave        1051 max        1051 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      14760.0 ave       14760 max       14760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 14760
Ave neighs/atom = 28.828125
Neighbor list builds = 6
Dangerous builds = 0

# Test Tersoff model for B/N/C

clear
  using 1 OpenMP thread(s) per MPI task
read_restart    restart.equil
Reading restart file ...
  restart file = 24 Dec 2020, LAMMPS = 24 Dec 2020
  restoring atom style atomic from restart
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  1 by 1 by 1 MPI processor grid
  pair style tersoff stores no restart info
  512 atoms
  read_restart CPU = 0.001 seconds

variable        fac equal 0.6
change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
Changing box ...
  orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
  orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
  orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)

pair_style      tersoff shift 0.05
pair_coeff      * * BNC.tersoff N N N C B B C B
Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21

thermo_style    custom step temp epair etotal econserve press
thermo          10
fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
  fix style: nvt, fix ID: 1
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.1
  ghost atom cutoff = 3.1
  binsize = 1.55, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.985 | 2.985 | 2.985 Mbytes
Step Temp E_pair TotEng Econserve Press 
     100    742.67188   -3294.0266   -3244.9717   -3255.7505    1615779.4 
     110    2870.7114   -3432.8485   -3243.2324    -3257.629    1053310.6 
     120    2898.0798   -3431.4968   -3240.0731   -3256.6851    1223402.3 
     130    2708.4483   -3419.0142   -3240.1159    -3256.436    1105893.8 
     140    2307.8661   -3394.1268   -3241.6877   -3256.1686    1148075.8 
     150    2215.3423   -3390.1427   -3243.8151   -3255.8733      1138540 
     160     2515.488   -3412.6704   -3246.5175   -3255.1731    1122902.8 
     170    2485.7109   -3415.0402   -3250.8542   -3255.3787    1097748.5 
     180     2327.476   -3408.2463    -3254.512   -3254.6537    1061602.6 
     190    2339.5966   -3413.3961   -3258.8612   -3254.7496      1088059 
     200    2260.5961    -3411.477   -3262.1603   -3254.0771    1104581.5 
Loop time of 0.511812 on 1 procs for 100 steps with 512 atoms

Performance: 16.881 ns/day, 1.422 hours/ns, 195.384 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.49628    | 0.49628    | 0.49628    |   0.0 | 96.96
Neigh   | 0.0072167  | 0.0072167  | 0.0072167  |   0.0 |  1.41
Comm    | 0.0029061  | 0.0029061  | 0.0029061  |   0.0 |  0.57
Output  | 0.00019026 | 0.00019026 | 0.00019026 |   0.0 |  0.04
Modify  | 0.0047674  | 0.0047674  | 0.0047674  |   0.0 |  0.93
Other   |            | 0.0004566  |            |       |  0.09

Nlocal:        512.000 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1037.00 ave        1037 max        1037 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      14676.0 ave       14676 max       14676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 14676
Ave neighs/atom = 28.664062
Neighbor list builds = 5
Dangerous builds = 0

Total wall time: 0:00:02
